(4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C27H27N5O6S — CID 23748566

About (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748566) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23748566
• Molecular Formula: C27H27N5O6S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.17
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(N)=O
• InChI: InChI=1S/C27H27N5O6S/c28-26(34)27(15-18-39(35,36)21-7-2-1-3-8-21)24(22-9-4-5-10-23(22)31-32-29)38-25(30-27)19-11-13-20(14-12-19)37-17-6-16-33/h1-5,7-14,24,33H,6,15-18H2,(H2,28,34)/t24-,27-/m1/s1
• InChIKey: YDZFUUUYVXXXSL-SHQCIBLASA-N
• XLogP: 4.00
• TPSA: 177.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23748566) is (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(N)=O.

What is the InChIKey of (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is YDZFUUUYVXXXSL-SHQCIBLASA-N. The full InChI is InChI=1S/C27H27N5O6S/c28-26(34)27(15-18-39(35,36)21-7-2-1-3-8-21)24(22-9-4-5-10-23(22)31-32-29)38-25(30-27)19-11-13-20(14-12-19)37-17-6-16-33/h1-5,7-14,24,33H,6,15-18H2,(H2,28,34)/t24-,27-/m1/s1.

What are the key properties of (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).